CID 6444405

Lagunamycin

Structural Information

Molecular Formula
C19H21N3O4
SMILES
CC1=C(C2=C(C(=O)C(=O)C(=[N+]=[N-])C2=O)NC1=O)/C(=C/C(C)CC(C)C)/C
InChI
InChI=1S/C19H21N3O4/c1-8(2)6-9(3)7-10(4)12-11(5)19(26)21-14-13(12)16(23)15(22-20)18(25)17(14)24/h7-9H,6H2,1-5H3,(H,21,26)/b10-7+
InChIKey
PJKDXVRDJPKOHU-JXMROGBWSA-N
Compound name
6-diazo-4-[(E)-4,6-dimethylhept-2-en-2-yl]-3-methyl-1H-quinoline-2,5,7,8-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

56
Patents

355.1532 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16048 179.6
[M+Na]+ 378.14242 188.7
[M-H]- 354.14592 183.7
[M+NH4]+ 373.18702 192.1
[M+K]+ 394.11636 178.7
[M+H-H2O]+ 338.15046 176.9
[M+HCOO]- 400.15140 200.6
[M+CH3COO]- 414.16705 215.4
[M+Na-2H]- 376.12787 180.9
[M]+ 355.15265 180.0
[M]- 355.15375 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.